(4-methoxycarbonylcyclohexyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate

C32H38F6N8O4 — CID 42602431

IUPAC(4-methoxycarbonylcyclohexyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
SMILESCC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-n3cnnn3)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)OC)CC1
InChIInChI=1S/C32H38F6N8O4/c1-4-23-13-25(14-24(5-2)46(23)30(48)50-27-8-6-20(7-9-27)28(47)49-3)44(29-39-15-26(16-40-29)45-18-41-42-43-45)17-19-10-21(31(33,34)35)12-22(11-19)32(36,37)38/h10-12,15-16,18,20,23-25,27H,4-9,13-14,17H2,1-3H3/t20?,23-,24+,25?,27?
InChIKeyJPXZHHOYJFROPE-AMNIDWDWSA-N
MW712.70 g/mol
LogP6.39
Rot. Bonds9

About (4-methoxycarbonylcyclohexyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate

(4-methoxycarbonylcyclohexyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (PubChem CID 42602431) has the molecular formula C32H38F6N8O4 and a molecular weight of 712.70 g/mol. Its IUPAC name is (4-methoxycarbonylcyclohexyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylcyclohexyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
PubChem CID42602431
Molecular FormulaC32H38F6N8O4
Molecular Weight712.70 g/mol
Exact Mass712.29
IUPAC Name(4-methoxycarbonylcyclohexyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
SMILESCC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-n3cnnn3)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)OC)CC1
InChIInChI=1S/C32H38F6N8O4/c1-4-23-13-25(14-24(5-2)46(23)30(48)50-27-8-6-20(7-9-27)28(47)49-3)44(29-39-15-26(16-40-29)45-18-41-42-43-45)17-19-10-21(31(33,34)35)12-22(11-19)32(36,37)38/h10-12,15-16,18,20,23-25,27H,4-9,13-14,17H2,1-3H3/t20?,23-,24+,25?,27?
InChIKeyJPXZHHOYJFROPE-AMNIDWDWSA-N
XLogP6.39
TPSA128.46 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.70
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (4-methoxycarbonylcyclohexyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylcyclohexyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The IUPAC name of (4-methoxycarbonylcyclohexyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (CID 42602431) is (4-methoxycarbonylcyclohexyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.
What is the SMILES notation for (4-methoxycarbonylcyclohexyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The canonical SMILES for (4-methoxycarbonylcyclohexyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-n3cnnn3)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)OC)CC1.
What is the InChIKey of (4-methoxycarbonylcyclohexyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The InChIKey is JPXZHHOYJFROPE-AMNIDWDWSA-N. The full InChI is InChI=1S/C32H38F6N8O4/c1-4-23-13-25(14-24(5-2)46(23)30(48)50-27-8-6-20(7-9-27)28(47)49-3)44(29-39-15-26(16-40-29)45-18-41-42-43-45)17-19-10-21(31(33,34)35)12-22(11-19)32(36,37)38/h10-12,15-16,18,20,23-25,27H,4-9,13-14,17H2,1-3H3/t20?,23-,24+,25?,27?.
What are the key properties of (4-methoxycarbonylcyclohexyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
(4-methoxycarbonylcyclohexyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate has a molecular weight of 712.70 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylcyclohexyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is sourced from PubChem (CID 42602431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).